Information card for entry 2242470

Structure parameters

• Common name: (RS)-alpha-methylbenzylammonium flurbiprofenate
• Chemical name: (<i>RS</i>)-1-Phenylethan-1-aminium 2-(3-fluoro-4-phenylphenyl)propanoate
• Formula: C23 H24 F N O2
• Calculated formula: C23 H24 F N O2
• SMILES: c1(ccccc1)C(C)[NH3+].c1(cc(c(cc1)c1ccccc1)F)C(C)C(=O)[O-]
• Title of publication: An investigation to elucidate the factors dictating the crystal structure of seven ammonium carboxylate molecular salts
• Authors of publication: Blignaut, Jacques; Lemmerer, Andreas
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 5
• Pages of publication: 580 - 586
• a: 12.4146 ± 0.0004 Å
• b: 5.9101 ± 0.0002 Å
• c: 27.3645 ± 0.0009 Å
• α: 90°
• β: 90.793 ± 0.001°
• γ: 90°
• Cell volume: 2007.58 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0747
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1635
• Weighted residual factors for all reflections included in the refinement: 0.1744
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes